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The submission portal for our cryo-EM heterogeneity challenge has been open for a week! Submit away. It will be open until Halloween! #cryoem

Advancing Enzyme’s Stability and Catalytic Efficiency through Synergy of Force-Field Calculations, Evolutionary Analysis, and Machine Learning pubs.acs.org/doi/10.1021/ac…

An incredibly comprehensive review of open-source resources for machine learning in computational chemistry pubs.acs.org/doi/full/10.10…

Enjoying the Physics of Viruses school in Bad Honnef 🇩🇪 lLoving the 90-minute per lecture format — wondering who ever convinced us to go any shorter?! 🤓 Thx to Ulrich Schwarz (also @ulrichschwarz.bsky.social) & S. Kloster for organizing! Great place, science, ventilation, food! 😍 #DPGVirusSchool

A reminder that proteins are highly dynamic molecules.

Tomorrow we welcome Rommie Amaro an alumna of ChBE Illinois and Chemistry at Illinois to deliver the inaugural #KlausSchulten Lecture! Welcome back to Alma Mater, Rommie! TCBGUIUC Illinois Physics @BeckmanInst Research & Innovation at Illinois

Congrats !!!

Here you go again Rommie Amaro !!!

Cant agree more !

I'm teaching simulations of nanostructures to the Master Erasmus Mundus Chem NanoEngineering. My course is based on the three mechanics: quantum, classical, and statistical. I hope the students enjoy the course as much as I love teaching it. barbatti.org/molecular-mode…

Cool stuff from Elizabeth Villa et al! Fig 2D center looks like the Eye of Sauron! Sequential membrane- and protein-bound organelles compartmentalize genomes during phage infection biorxiv.org/content/10.110…

🔥❤️

The most bittersweet of honors to give the inaugural Klaus Schulten Lecture in Biological Physics University of Illinois this week So grateful for his mentorship & my experiences at Chemistry at Illinois ChBE Illinois ❤️🤓🥲

events.streamgo.live/cryo-electron-…

We now have 9 submissions from 7 groups to the flatiron heterogeneity challenge🎉🎉🎉 Thank you #cryoEM methods development community for your participation! @ those that haven't submitted: please reach out to us if you want more time.

Former MolSSI Fellow A. Anand Ojha Anand Ojha is lead author on a new Chem Sci. pub: QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations. pubs.rsc.org/en/content/art…

It’s great to see that ML forcefields slowly start to be distributed in versions and packages. The field needs this sort of consolidation and adoption to move from experimenting to production.

Adv multiscale simulation software predicting protein-ligand (un)binding kinetics for real systems SEEKR now powered by #metadynamics (+ QM + MD + BD + milestoning) k_on, k_off & deltaG for thr-tyr kinase Collab w/ SHIONOGI Anand Ojha pubs.acs.org/doi/10.1021/ac…

** Job Alert**: Are you looking for a postdoc in computational physics (including statistical mechanics, biophysics, fluid mechanics, quantum physics, and molecular dynamics), apply to CCM at the Flatiron Institute apply.interfolio.com/155357